4-Acetoxy-3',5'-dimethoxybenzophenone , CAS No.890100-27-3

CAS: 890100-27-3 Cat. No.: A966641 Fórmula: C₁₇H₁₆O₅ Peso molecular: 300.31 PubChem CID: 24723048

Storage

Room temperature

Especificaciones

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

Sonrisas canónicas

CC(=O)OC1=CC=C(C=C1)C(=O)C2=CC(=CC(=C2)OC)OC

IUPAC Name

[4-(3,5-dimethoxybenzoyl)phenyl] acetate

InChIKey

FSWPNWATPWCOIN-UHFFFAOYSA-N

INCHI

1S/C17H16O5/c1-11(18)22-14-6-4-12(5-7-14)17(19)13-8-15(20-2)10-16(9-13)21-3/h4-10H,1-3H3

Isómeros SMILES

CC(=O)OC1=CC=C(C=C1)C(=O)C2=CC(=CC(=C2)OC)OC

PubChem CID

24723048

Peso molecular

300.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Phenol esters Dimethoxybenzenes Phenoxy compounds Benzoyl derivatives Anisoles Alkyl aryl ethers Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - M-dimethoxybenzene - Dimethoxybenzene - Phenol ester - Phenoxy compound - Anisole - Methoxybenzene - Aryl ketone - Phenol ether - Benzoyl - Alkyl aryl ether - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 300.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 300.1 Da
• Monoisotopic Mass: 300.1 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 375.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1